MakeRotLib for NCAA, modifying parameter file

[wendi-luo]

I'm making rotlib for NCAA, I already made rotlibs file, but I'm confused about "Modifying the ResidueType Parameter File" step.

1. echo "NCAA_ROTLIB_PATH C40.rotlib" >> PATH/TO/rosetta/main/database/chemical/residue_type_sets/fa_standard/residue_types/l-ncaa/ornithine.params
   "NCAA_ROTLIB_PATH " should be "PATH/TO/rosetta/main/database/ncaa_rotlibs/" or just type "NCAA_ROTLIB_PATH"?
2. echo "NCAA_ROTLIB_NUM_ROTAMER_BINS 3 3 3 3" >> PATH/TO/rosetta/main/database/chemical/residue_type_sets/fa_standard/residue_types/l-ncaa/ornithine.params
   '3 3 3 3' what does each of the 3 stand for?? cuz my NCAA just have 1 dihedral, Idk how to write this line.

Thank u for your response.

[roccomoretti]

NCAA_ROTLIB_PATH is the literal string "NCAA_ROTLIB_PATH"

For the NCAA_ROTLIB_NUM_ROTAMER_BINS line, the first entry is the number of rotameric chis. The subsequent entries are the number of bins for each rotameric chi. So for a single rotameric dihedral, you'd have NCAA_ROTLIB_NUM_ROTAMER_BINS 1 3 (or NCAA_ROTLIB_NUM_ROTAMER_BINS 1 2, etc., depending on how many bins you have for your one dihedral.)